N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

C16H20N2O2S — CID 79692431

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1csc(C#CCCO)c1
InChIInChI=1S/C16H20N2O2S/c19-8-2-1-3-14-9-13(11-21-14)16(20)17-15-10-18-6-4-12(15)5-7-18/h9,11-12,15,19H,2,4-8,10H2,(H,17,20)
InChIKeyZGFVMKGAERQIPM-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.31
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (PubChem CID 79692431) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
PubChem CID79692431
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1csc(C#CCCO)c1
InChIInChI=1S/C16H20N2O2S/c19-8-2-1-3-14-9-13(11-21-14)16(20)17-15-10-18-6-4-12(15)5-7-18/h9,11-12,15,19H,2,4-8,10H2,(H,17,20)
InChIKeyZGFVMKGAERQIPM-UHFFFAOYSA-N
XLogP1.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-(2-hydroxycyclohexyl)thiophene-3-carboxamide
CID 79696708
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797094
5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide
CID 103064444
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 115561120
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 79690421
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
(2-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696616
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 79692421
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977
N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696789

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (CID 79692431) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is O=C(NC1CN2CCC1CC2)c1csc(C#CCCO)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The InChIKey is ZGFVMKGAERQIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-8-2-1-3-14-9-13(11-21-14)16(20)17-15-10-18-6-4-12(15)5-7-18/h9,11-12,15,19H,2,4-8,10H2,(H,17,20).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79692431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).